Final Magnetic Moment0.001 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingNM |
Formation Energy / Atom-0.314 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.000 eVThe energy of decomposition of this material into the set of most stable materials at this chemical composition, in eV/atom. Stability is tested against all potential chemical combinations that result in the material's composition. For example, a Co2O3 structure would be tested for decomposition against other Co2O3 structures, against Co and O2 mixtures, and against CoO and O2 mixtures. |
Density9.87 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap0.000 eVIn general, band gaps computed with common exchange-correlation functionals such as the LDA and GGA are severely underestimated. Typically the disagreement is reported to be ~50% in the literature. Some internal testing by the Materials Project supports these statements; typically, we find that band gaps are underestimated by ~40%. We additionally find that several known insulators are predicted to be metallic. |
Hermann MauguinAmm2 [38] |
HallA 2 2 |
Point Groupmm2 |
Crystal Systemorthorhombic |
Topological ClassificationSM*
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SubclassificationESFD†
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Crossing TypePoint
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Calculated powder diffraction pattern; note that peak spacings may be affected due to inaccuracies in calculated cell volume, which is typically overestimated on average by 3% (+/- 6%)
Select an element to display a spectrum averaged over all sites of that element in the structure.
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Download spectra for every symmetrically equivalent absorption site in the structure.
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 174.4 |
LaAlO3 (mp-2920) | <1 0 1> | <0 1 0> | 232.4 |
LaAlO3 (mp-2920) | <1 0 0> | <1 1 1> | 281.0 |
AlN (mp-661) | <0 0 1> | <1 1 0> | 144.6 |
AlN (mp-661) | <1 0 0> | <1 1 0> | 108.5 |
AlN (mp-661) | <1 0 1> | <0 1 0> | 69.7 |
AlN (mp-661) | <1 1 0> | <0 1 0> | 185.9 |
AlN (mp-661) | <1 1 1> | <1 1 1> | 200.7 |
CeO2 (mp-20194) | <1 0 0> | <1 1 0> | 144.6 |
CeO2 (mp-20194) | <1 1 0> | <0 1 1> | 203.4 |
CeO2 (mp-20194) | <1 1 1> | <0 1 1> | 203.4 |
GaAs (mp-2534) | <1 0 0> | <0 1 1> | 261.5 |
GaAs (mp-2534) | <1 1 0> | <0 0 1> | 191.8 |
BaF2 (mp-1029) | <1 0 0> | <1 0 1> | 196.4 |
BaF2 (mp-1029) | <1 1 0> | <0 0 1> | 174.4 |
GaN (mp-804) | <1 0 1> | <0 1 0> | 139.4 |
GaN (mp-804) | <1 1 1> | <0 1 0> | 209.1 |
GaN (mp-804) | <0 0 1> | <1 0 1> | 163.7 |
GaN (mp-804) | <1 0 0> | <1 1 0> | 180.8 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 209.3 |
SiO2 (mp-6930) | <0 0 1> | <0 1 0> | 209.1 |
SiO2 (mp-6930) | <1 0 1> | <0 1 1> | 319.6 |
SiO2 (mp-6930) | <1 1 0> | <1 0 1> | 229.2 |
SiO2 (mp-6930) | <1 0 0> | <1 1 1> | 200.7 |
SiO2 (mp-6930) | <1 1 1> | <0 1 1> | 319.6 |
KCl (mp-23193) | <1 1 0> | <0 0 1> | 174.4 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 209.3 |
DyScO3 (mp-31120) | <0 1 0> | <1 1 0> | 216.9 |
DyScO3 (mp-31120) | <1 0 0> | <0 0 1> | 313.9 |
DyScO3 (mp-31120) | <1 1 1> | <0 0 1> | 296.5 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 226.7 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 1> | 229.2 |
DyScO3 (mp-31120) | <1 1 0> | <0 1 1> | 261.5 |
InAs (mp-20305) | <1 0 0> | <1 0 0> | 110.8 |
ZnSe (mp-1190) | <1 0 0> | <0 1 1> | 261.5 |
InAs (mp-20305) | <1 1 0> | <1 1 0> | 108.5 |
KTaO3 (mp-3614) | <1 0 0> | <1 1 0> | 144.6 |
ZnSe (mp-1190) | <1 1 0> | <0 0 1> | 313.9 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 261.6 |
KTaO3 (mp-3614) | <1 1 1> | <1 0 1> | 294.6 |
CdS (mp-672) | <0 0 1> | <1 0 0> | 166.2 |
CdS (mp-672) | <1 0 0> | <1 0 1> | 229.2 |
CdS (mp-672) | <1 0 1> | <0 1 1> | 261.5 |
LiF (mp-1138) | <1 0 0> | <1 1 0> | 144.6 |
CdS (mp-672) | <1 1 0> | <1 0 1> | 98.2 |
CdS (mp-672) | <1 1 1> | <1 0 1> | 261.9 |
Te2W (mp-22693) | <1 0 0> | <0 1 1> | 290.5 |
LiF (mp-1138) | <1 1 0> | <1 1 0> | 72.3 |
LiF (mp-1138) | <1 1 1> | <1 1 0> | 180.8 |
Te2W (mp-22693) | <0 0 1> | <1 0 1> | 229.2 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
357 | 188 | 108 | 0 | 0 | 0 |
188 | 298 | 99 | 0 | 0 | 0 |
108 | 99 | 271 | 0 | 0 | 0 |
0 | 0 | 0 | 88 | 0 | 0 |
0 | 0 | 0 | 0 | 88 | 0 |
0 | 0 | 0 | 0 | 0 | 126 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
4.4 | -2.5 | -0.8 | 0 | 0 | 0 |
-2.5 | 5.2 | -0.9 | 0 | 0 | 0 |
-0.8 | -0.9 | 4.4 | 0 | 0 | 0 |
0 | 0 | 0 | 11.4 | 0 | 0 |
0 | 0 | 0 | 0 | 11.3 | 0 |
0 | 0 | 0 | 0 | 0 | 7.9 |
Shear Modulus GV96 GPa |
Bulk Modulus KV191 GPa |
Shear Modulus GR91 GPa |
Bulk Modulus KR182 GPa |
Shear Modulus GVRH93 GPa |
Bulk Modulus KVRH186 GPa |
Elastic Anisotropy0.31 |
Poisson's Ratio0.29 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Th Co C |
Final Energy/Atom-8.5580 eV |
Corrected Energy-34.2318 eV
-34.2318 eV = -34.2318 eV (uncorrected energy)
|
Displaying lattice parameters for primitive cell; note that calculated cell volumes are typically overestimated on average by 3% (+/- 6%). Note the primitive cell may appear less symmetric than the conventional cell representation (see "Structure Type" selector below the 3d structure)